4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C27H31Cl2N7O2 — CID 10437700

IUPAC4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC2(CC1)CN(c1ccc(Cl)cc1Cl)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C27H31Cl2N7O2/c1-26(2,3)19-10-12-27(13-11-19)16-35(22-9-8-20(28)14-21(22)29)25(38)36(27)15-17-4-6-18(7-5-17)23(37)30-24-31-33-34-32-24/h4-9,14,19H,10-13,15-16H2,1-3H3,(H2,30,31,32,33,34,37)
InChIKeyIKLIYBRSBSSGBK-UHFFFAOYSA-N
MW556.50 g/mol
LogP6.18
Rot. Bonds5

About 4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10437700) has the molecular formula C27H31Cl2N7O2 and a molecular weight of 556.50 g/mol. Its IUPAC name is 4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID10437700
Molecular FormulaC27H31Cl2N7O2
Molecular Weight556.50 g/mol
Exact Mass555.19
IUPAC Name4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC2(CC1)CN(c1ccc(Cl)cc1Cl)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C27H31Cl2N7O2/c1-26(2,3)19-10-12-27(13-11-19)16-35(22-9-8-20(28)14-21(22)29)25(38)36(27)15-17-4-6-18(7-5-17)23(37)30-24-31-33-34-32-24/h4-9,14,19H,10-13,15-16H2,1-3H3,(H2,30,31,32,33,34,37)
InChIKeyIKLIYBRSBSSGBK-UHFFFAOYSA-N
XLogP6.18
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10437700) is 4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC2(CC1)CN(c1ccc(Cl)cc1Cl)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of 4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is IKLIYBRSBSSGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N7O2/c1-26(2,3)19-10-12-27(13-11-19)16-35(22-9-8-20(28)14-21(22)29)25(38)36(27)15-17-4-6-18(7-5-17)23(37)30-24-31-33-34-32-24/h4-9,14,19H,10-13,15-16H2,1-3H3,(H2,30,31,32,33,34,37).
What are the key properties of 4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 556.50 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-tert-butyl-3-(2,4-dichlorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10437700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).